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CAS Number: 4424-06-0
SMILES : O=C(n(c(c(n1)ccc2)c2)c1c(c3c(c(c4)C(=O)n(c(c(n5)ccc6)c6)c57)c7cc8)c4)
c38
CHEM : Bisbenzimidazo 2,1-b:2',1'-i benzo lmn 3,8 phenanthroline-8,17-dione
MOL FOR: C26 H12 N4 O2
MOL WT : 412.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 723.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.65E-015 (Modified Grain method)
Subcooled liquid VP: 3.85E-014 mm Hg (25 deg C, Mod-Grain method)
: 5.13E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02441
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028889 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-015 atm-m3/mole (1.83E-010 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.424E-016 atm-m3/mole (4.482E-011 Pa-m3/mole)
VP: 1.99E-017 mm Hg (source: MPBPVP)
WS: 0.0244 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -13.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.713
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5512
Biowin2 (Non-Linear Model) : 0.0548
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2878 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4162
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3091
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.13E-012 Pa (3.85E-014 mm Hg)
Log Koa (Koawin est ): 17.713
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E+005
Octanol/air (Koa) model: 1.27E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.3817 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.948 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.47E+004 L/kg (MCI method)
Log Koc: 4.393 (MCI method)
Koc : 6262 L/kg (Kow method)
Log Koc: 3.797 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.689 (BCF = 488.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8146 days (HL = 0.1532 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.63)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 1.8E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.606E+011 hours (2.752E+010 days)
Half-Life from Model Lake : 7.206E+012 hours (3.003E+011 days)
Removal In Wastewater Treatment:
Total removal: 60.17 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.61 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0561 1.9 1000
Water 12.7 900 1000
Soil 69.3 1.8e+003 1000
Sediment 17.9 8.1e+003 0
Persistence Time: 1.39e+003 hr